({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)(heptyl)dimethylazanium bromide

• ChemBase ID: 182961
• Molecular Formular: C19H36BrN
• Molecular Mass: 358.39984
• Monoisotopic Mass: 357.20311216
• SMILES: C12C(=CCC(C1(C)C)C2)C[N+](CCCCCCC)(C)C.[Br-]
• Canonical SMILES: CCCCCCC[N+](CC1=CCC2CC1C2(C)C)(C)C.[Br-]
• InChI: InChI=1S/C19H36N.BrH/c1-6-7-8-9-10-13-20(4,5)15-16-11-12-17-14-18(16)19(17,2)3;/h11,17-18H,6-10,12-15H2,1-5H3;1H/q+1;/p-1
• InChIKey: IZKIYSMZJJBZMW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: ({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)(heptyl)dimethylazanium bromide
• IUPAC Traditional name: ({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)(heptyl)dimethylazanium bromide

Database IDs

• PubChem SID: 164238871
• PubChem CID: 14552681

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.7249052
• LogD (pH = 7.4): 0.7249052
• Log P: 0.7249052
• Molar Refractivity: 101.814 cm^3
• Polarizability: 35.5572 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Derivatives & analogs of Natural Compounds